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Journal of Cheminformatics
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October 15, 2024
Large-scale annotation of biochemically relevant pockets and tunnels in cognate enzyme-ligand complexes
O Vavra, J Tyzack, F Haddadi, et al.
Journal of Cheminformatics
|
September 28, 2024
Combining graph neural networks and transformers for few-shot nuclear receptor binding activity prediction
Luis H M Torres, Joel P Arrais, Bernardete Ribeiro
Journal of Cheminformatics
|
May 14, 2026
Bridging predictive reliability and explainability: a multi-representation deep learning framework for chemical space analysis of immune bioassays
V A Jyothy, Maya L Pai, E Pa Sandesh, et al.
Journal of Cheminformatics
|
May 24, 2026
A chemically-aware validation framework for benchmarking large language models in materials synthesis planning
Aobo Zhang
Journal of Cheminformatics
|
May 19, 2026
Revisiting ADMET prediction reliability under real-world challenges in the foundation model era
Donghai Zhao, Yuchen Zhu, Zhenxing Wu, et al.
Journal of Cheminformatics
|
May 20, 2026
CataCon: a contrastive graph representation learning framework for catalyst prediction
Hua Shi, Yuzhe Wang, Shouzhen Song, et al.
Journal of Cheminformatics
|
May 21, 2026
Sequence-based drug-target binding site pre-training enables cryptic pocket detection and improves binding affinity and kinetics prediction
Shuo Zhang, Li Xie, Daniel Tiourine, et al.
Journal of Cheminformatics
|
March 11, 2026
RGReco: a unified framework for automated R-group recognition in chemical publications
Yuanjie Xiang, Yanghong Luo, Renshuang Liu, et al.
Journal of Cheminformatics
|
February 20, 2026
PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures
Stefano Ribes, Ranxuan Zhang, Télio Cropsal, et al.
Journal of Cheminformatics
|
June 13, 2026
Benchmarking molecular representations and machine learning algorithms for asymmetric catalysis: a palladium-catalysed decarboxylative asymmetric allylic alkylation case study
Eduardo Aguilar-Bejarano, Declan Galvin, David M Rogers, et al.
Page
of 144
Search research articles
Search
Showing results (331-340 of 1,439) with videos related to
Sort By:
Page
of 144
Journal of Cheminformatics
|
October 15, 2024
Large-scale annotation of biochemically relevant pockets and tunnels in cognate enzyme-ligand complexes
O Vavra, J Tyzack, F Haddadi, et al.
Journal of Cheminformatics
|
September 28, 2024
Combining graph neural networks and transformers for few-shot nuclear receptor binding activity prediction
Luis H M Torres, Joel P Arrais, Bernardete Ribeiro
Journal of Cheminformatics
|
May 14, 2026
Bridging predictive reliability and explainability: a multi-representation deep learning framework for chemical space analysis of immune bioassays
V A Jyothy, Maya L Pai, E Pa Sandesh, et al.
Journal of Cheminformatics
|
May 24, 2026
A chemically-aware validation framework for benchmarking large language models in materials synthesis planning
Aobo Zhang
Journal of Cheminformatics
|
May 19, 2026
Revisiting ADMET prediction reliability under real-world challenges in the foundation model era
Donghai Zhao, Yuchen Zhu, Zhenxing Wu, et al.
Journal of Cheminformatics
|
May 20, 2026
CataCon: a contrastive graph representation learning framework for catalyst prediction
Hua Shi, Yuzhe Wang, Shouzhen Song, et al.
Journal of Cheminformatics
|
May 21, 2026
Sequence-based drug-target binding site pre-training enables cryptic pocket detection and improves binding affinity and kinetics prediction
Shuo Zhang, Li Xie, Daniel Tiourine, et al.
Journal of Cheminformatics
|
March 11, 2026
RGReco: a unified framework for automated R-group recognition in chemical publications
Yuanjie Xiang, Yanghong Luo, Renshuang Liu, et al.
Journal of Cheminformatics
|
February 20, 2026
PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures
Stefano Ribes, Ranxuan Zhang, Télio Cropsal, et al.
Journal of Cheminformatics
|
June 13, 2026
Benchmarking molecular representations and machine learning algorithms for asymmetric catalysis: a palladium-catalysed decarboxylative asymmetric allylic alkylation case study
Eduardo Aguilar-Bejarano, Declan Galvin, David M Rogers, et al.
Page
of 144